GENERAL INFO

Title: Carbosulfan_CONF476_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386469
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 N6 1.721747
S1 N5 1.658888
O2 C7 1.462279
O2 C10 1.339937
O3 C14 1.375201
O3 C23 1.345935
O4 C23 1.208189
N5 C18 1.462257
N5 C17 1.462884
N6 C26 1.456974
N6 C23 1.359091
C7 C8 1.546654
C7 C11 1.512754
C7 C12 1.518803
C8 H28 1.091151
C8 H27 1.093933
C8 C9 1.498471
C9 C13 1.381925
C9 C10 1.385521
C10 C14 1.383811
C11 H30 1.090510
C11 H31 1.091321
C11 H29 1.091326
C12 H34 1.091988
C12 H33 1.091145
C12 H32 1.090769
C13 C15 1.393046
C13 H35 1.082719
C14 C16 1.386184
C15 C16 1.389596
C15 H36 1.081518
C16 H37 1.082892
C17 H38 1.090898
C17 C19 1.522531
C17 H39 1.097932
C18 C20 1.519810
C18 H41 1.097201
C18 H40 1.090867
C19 H43 1.094461
C19 H42 1.094115
C19 C21 1.523794
C20 H44 1.094598
C20 H45 1.092382
C20 C22 1.525476
C21 H47 1.094245
C21 C24 1.520748
C21 H46 1.094384
C22 C25 1.522224
C22 H49 1.093937
C22 H48 1.093086
C24 H52 1.091990
C24 H51 1.091053
C24 H50 1.091802
C25 H53 1.091270
C25 H54 1.092463
C25 H55 1.091244
C26 H57 1.085992
C26 H58 1.089075
C26 H56 1.090663

Solvation input

CPCM Dielectric -0.02613060Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92695858 Eh
Nuclear Repulsion 2760.63185346 Eh
Electronic Energy -4275.55881204 Eh
One Electron Energy -7560.36012442 Eh
Two Electron Energy 3284.80131238 Eh
Potential Energy -3024.02761913 Eh
Kinetic Energy 1509.10066055 Eh
Virial Ratio 2.00386077
Dispersion correction -0.032518015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.93244 20.76131 -0.17112
y -12.33527 11.28425 -1.05102
z -29.71659 28.19986 -1.51673
μ [Debye] 4.71050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92695858 Eh
Final Single Point Energy -1514.95947659
CPCM Dielectric -0.0261306 Eh
Nuclear Repulsion 2760.63185346 Eh
Dispersion correction -0.032518015 Eh

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